Pregled bibliografske jedinice broj: 1723
Topological resonance energy of fullerenes
Topological resonance energy of fullerenes // Journal of chemical information and computer sciences, 37 (1997), 5; 920-923 doi:10.1021/ci9700283 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1723 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Topological resonance energy of fullerenes
Autori
Babić, Darko ; Brinkmann, G. ; Dress, A.
Izvornik
Journal of chemical information and computer sciences (0095-2338) 37
(1997), 5;
920-923
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
topological resonance energy ; fullerenes
Sažetak
A new algorithm for computation of a matching polynomial is outlined. It has been successfully applied for evaluation of the topological resonance energy (TRE) elf all fullerene isomers with up to, and including, 70 carbon atoms. The obtained results indicate a high correlation between TRE values and pi-electronic energies (E-pi), which was found to be a consequence of the invariance of the reference energy values far a given size of isomers. A similar high correlation was established between TRE and E-pi values normalized to a number of carbon atoms, thus extending over different sizes of fullerene isomers. These results show that the resonance energy does not bring any new insight into stabilities of different fullerene isomers which is not already achieved by consideration of E-pi.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
- MEDLINE
